Monte Carlo simulations of adsorption-induced segregation

被引：78

作者：

Christoffersen, E

Stoltze, P

Norskov, JK ^{[1
]}

机构：

[1] Tech Univ Denmark, Ctr Atom Scale Mat Phys, Dept Phys, DK-2800 Lyngby, Denmark

[2] Tech Univ Denmark, Interdisciplinary Res Ctr Catalysis, ICAT, DK-2800 Lyngby, Denmark

[3] Aalborg Univ, Dept Chem & Appl Engn Sci, DK-6700 Esbjerg, Denmark

来源：

SURFACE SCIENCE | 2002年 / 505卷 / 1-3期

关键词：

Monte Carlo simulations; adsorption kinetics; alloys; surface segregation;

D O I：

10.1016/S0039-6028(02)01158-5

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Through the use of Monte Carlo simulations we study the effect of adsorption-induced segregation. From the bulk composition, degree of dispersion and the partial pressure of the gas phase species we calculate the surface composition of bimetallic alloys. We show that both segregation and adsorption are well-described within the method. It is shown that adsorption of CO and O-2, on a PtRu alloy increases the concentration of Ru in the surface. Furthermore we present a database of CO adsorption energies collected from the literature. (C) 2002 Elsevier Science B.V. All rights reserved.

引用

页码：200 / 214

页数：15

共 107 条

[61] Dependence of stretching frequency on surface coverage and adsorbate-adsorbate interactions: a density-functional theory approach of CO on Pd (111) [J].